4-bromo-N-(2,2-difluoro-3-hydroxypropyl)-3,5-dimethoxybenzamide

C12H14BrF2NO4 — CID 104857145

IUPAC4-bromo-N-(2,2-difluoro-3-hydroxypropyl)-3,5-dimethoxybenzamide
SMILESCOc1cc(C(=O)NCC(F)(F)CO)cc(OC)c1Br
InChIInChI=1S/C12H14BrF2NO4/c1-19-8-3-7(4-9(20-2)10(8)13)11(18)16-5-12(14,15)6-17/h3-4,17H,5-6H2,1-2H3,(H,16,18)
InChIKeyKCYSADAOENRFSB-UHFFFAOYSA-N
MW354.15 g/mol
LogP1.82
Rot. Bonds6

About 4-bromo-N-(2,2-difluoro-3-hydroxypropyl)-3,5-dimethoxybenzamide

4-bromo-N-(2,2-difluoro-3-hydroxypropyl)-3,5-dimethoxybenzamide (PubChem CID 104857145) has the molecular formula C12H14BrF2NO4 and a molecular weight of 354.15 g/mol. Its IUPAC name is 4-bromo-N-(2,2-difluoro-3-hydroxypropyl)-3,5-dimethoxybenzamide.

Molecular Properties

Compound Name4-bromo-N-(2,2-difluoro-3-hydroxypropyl)-3,5-dimethoxybenzamide
PubChem CID104857145
Molecular FormulaC12H14BrF2NO4
Molecular Weight354.15 g/mol
Exact Mass353.01
IUPAC Name4-bromo-N-(2,2-difluoro-3-hydroxypropyl)-3,5-dimethoxybenzamide
SMILESCOc1cc(C(=O)NCC(F)(F)CO)cc(OC)c1Br
InChIInChI=1S/C12H14BrF2NO4/c1-19-8-3-7(4-9(20-2)10(8)13)11(18)16-5-12(14,15)6-17/h3-4,17H,5-6H2,1-2H3,(H,16,18)
InChIKeyKCYSADAOENRFSB-UHFFFAOYSA-N
XLogP1.82
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.15
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-(4-hydroxy-2,2-dimethylbutyl)-3,5-dimethoxybenzamide
CID 103772465
4-bromo-N-(2-hydroxyethyl)-3,5-dimethoxybenzamide
CID 43392944
N-(2,2-difluoro-3-hydroxypropyl)-3,5-dimethylbenzamide
CID 113462790
N-(2,2-difluoro-3-hydroxypropyl)-4-methoxybenzamide
CID 104857865
N-(3-amino-2,2-difluoropropyl)-3,4,5-trimethoxybenzamide
CID 114383408
4-bromo-3,5-dimethoxy-N-[2-(methylamino)ethyl]benzamide
CID 119499922
N-(2,2-difluoro-3-hydroxypropyl)-2-methoxybenzamide
CID 104857085
3-amino-5-bromo-N-(2,2-difluoro-3-hydroxypropyl)benzamide
CID 114152440
4-bromo-N-[(2R)-2-hydroxypropyl]-3,5-dimethoxybenzamide
CID 83031498
4-bromo-3,5-dimethoxy-N-methylbenzamide
CID 47122657
4-bromo-N-(2-chloroprop-2-enyl)-3,5-dimethoxybenzamide
CID 115636723
4-[(4-bromo-3,5-dimethoxybenzoyl)amino]-2-methylbutanoic acid
CID 80537436

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2,2-difluoro-3-hydroxypropyl)-3,5-dimethoxybenzamide?
The IUPAC name of 4-bromo-N-(2,2-difluoro-3-hydroxypropyl)-3,5-dimethoxybenzamide (CID 104857145) is 4-bromo-N-(2,2-difluoro-3-hydroxypropyl)-3,5-dimethoxybenzamide.
What is the SMILES notation for 4-bromo-N-(2,2-difluoro-3-hydroxypropyl)-3,5-dimethoxybenzamide?
The canonical SMILES for 4-bromo-N-(2,2-difluoro-3-hydroxypropyl)-3,5-dimethoxybenzamide is COc1cc(C(=O)NCC(F)(F)CO)cc(OC)c1Br.
What is the InChIKey of 4-bromo-N-(2,2-difluoro-3-hydroxypropyl)-3,5-dimethoxybenzamide?
The InChIKey is KCYSADAOENRFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF2NO4/c1-19-8-3-7(4-9(20-2)10(8)13)11(18)16-5-12(14,15)6-17/h3-4,17H,5-6H2,1-2H3,(H,16,18).
What are the key properties of 4-bromo-N-(2,2-difluoro-3-hydroxypropyl)-3,5-dimethoxybenzamide?
4-bromo-N-(2,2-difluoro-3-hydroxypropyl)-3,5-dimethoxybenzamide has a molecular weight of 354.15 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2,2-difluoro-3-hydroxypropyl)-3,5-dimethoxybenzamide is sourced from PubChem (CID 104857145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).